pROC-Chemotype Plot

Check out our protocol and paper on how to enhance the interpretability of benchmarking results in structure-based virtual screening with pROC-Chemotype Plots.

Please, do not forget to cite both our paper and the webpage when using or modifying the pROC-Chemotype Protocol.

The pROC-Chemotype Protocol: KNIME protocol and Pipeline Pilot protocol as published in:
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening,
Ibrahim TM, Bauer MR, Dörr A, Veyisoglu E, Boeckler FM, JCIM 2015

DEKOIS 2.0: Demanding Evaluation Kits for Objective In silico Screening

This web page provides the DEKOIS 2.0 library of benchmark data sets previously described in 'Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets' by Bauer MR, Ibrahim TM, Vogel SM, and Boeckler FM (JCIM 2013). All active and decoy data sets are prepared as sdf.gz files. Quality assessment metrics of the individual benchmark sets and a more in detail description of ligand set and decoys set generation protocol can be found in the DEKOIS 2.0 publication and the DEKOIS 2.0 supporting information. The complete DEKOIS 2.0 library can be downloaded here.

Here you can access the original DEKOIS sets as published in:
Vogel SM, Bauer MR, Boeckler FM, JCIM 2011